CID 11949559

4-[[4-(trifluoromethyl)phenyl]methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]chromen-2-one

Structural Information

Molecular Formula
C25H16F6O3
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=CC=C(C=C3)C(F)(F)F)OCC4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C25H16F6O3/c26-24(27,28)17-9-5-15(6-10-17)13-20-22(19-3-1-2-4-21(19)34-23(20)32)33-14-16-7-11-18(12-8-16)25(29,30)31/h1-12H,13-14H2
InChIKey
NVOYSMQANUTLSV-UHFFFAOYSA-N
Compound name
4-[[4-(trifluoromethyl)phenyl]methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

478.10037 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.10765 214.4
[M+Na]+ 501.08959 224.8
[M-H]- 477.09309 218.3
[M+NH4]+ 496.13419 221.5
[M+K]+ 517.06353 218.2
[M+H-H2O]+ 461.09763 198.9
[M+HCOO]- 523.09857 225.6
[M+CH3COO]- 537.11422 235.5
[M+Na-2H]- 499.07504 216.4
[M]+ 478.09982 211.3
[M]- 478.10092 211.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe